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4-Heptanone, 2-methyl-5-(phenylthio)-

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

4-Heptanone, 2-methyl-5-(phenylthio)-
SpectraBase Compound ID BxlRiSDtKZy
InChI InChI=1S/C14H20OS/c1-4-14(13(15)10-11(2)3)16-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3
InChIKey BVSTUTRZYWVEOA-UHFFFAOYSA-N
Mol Weight 236.37 g/mol
Molecular Formula C14H20OS
Exact Mass 236.123486 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4DRZHCPVAWz
Name 4-Heptanone, 2-methyl-5-(phenylthio)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 236.123486437 u
Formula C14H20OS
InChI InChI=1S/C14H20OS/c1-4-14(13(15)10-11(2)3)16-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3
InChIKey BVSTUTRZYWVEOA-UHFFFAOYSA-N
Molecular Weight 236.373 g/mol
SMILES C(C(SC=1C=CC=CC1)CC)(CC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.865908